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2348311 
Journal Article 
Benzene Destruction in Claus Process by Sulfur Dioxide: A Reaction Kinetics Study 
Sinha, S; Raj, A; Alshoaibi, AS; Alhassan, SM; Chung, S 
2014 
Yes 
Industrial and Engineering Chemistry Research
ISSN: 0888-5885
EISSN: 1520-5045 
53 
26 
10608-10617 
English 
WOS:000338693500012 
Benzene, toluene and xylene (BTX) are present as contaminants in the H2S gas stream entering a Claus furnace. The exhaust gases from the furnace enter catalytic units, where BTX form soot particles. These particles clog and deactivate the catalysts. A solution to this problem is BTX oxidation before the gases enter catalyst beds. This work presents a theoretical investigation on benzene oxidation by SO2. Density functional theory is used to develop a detailed mechanism for phenyl radical -SO2 interactions. The mechanism begins with SO2 addition to phenyl radical after overcoming an energy barrier of 6.4 kJ/mol. This addition reaction is highly exothermic, where a reaction energy of 182 kJ/mol is released. The most favorable pathway involves O-S bond breakage, leading to the release of SO. A remarkable similarity between the pathways for phenyl radical oxidation by O-2 and its oxidation by SO2 is observed. The reaction rate constants are also evaluated to facilitate process simulations.